[4-[(2S,4R,5R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[(dioctylamino)methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol

C42H62N2O3 — CID 6687106

About [4-[(2S,4R,5R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[(dioctylamino)methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol

[4-[(2S,4R,5R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[(dioctylamino)methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol (PubChem CID 6687106) has the molecular formula C42H62N2O3 and a molecular weight of 642.97 g/mol. Its IUPAC name is [4-[(2S,4R,5R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[(dioctylamino)methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol.

Molecular Properties

• Compound Name: [4-[(2S,4R,5R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[(dioctylamino)methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
• PubChem CID: 6687106
• Molecular Formula: C42H62N2O3
• Molecular Weight: 642.97 g/mol
• Exact Mass: 642.48
• IUPAC Name: [4-[(2S,4R,5R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[(dioctylamino)methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
• SMILES: CCCCCCCCN(CCCCCCCC)C[C@H]1O[C@@H](c2ccc(-c3ccccc3CN)cc2)OC(c2ccc(CO)cc2)[C@H]1C
• InChI: InChI=1S/C42H62N2O3/c1-4-6-8-10-12-16-28-44(29-17-13-11-9-7-5-2)31-40-33(3)41(36-22-20-34(32-45)21-23-36)47-42(46-40)37-26-24-35(25-27-37)39-19-15-14-18-38(39)30-43/h14-15,18-27,33,40-42,45H,4-13,16-17,28-32,43H2,1-3H3/t33-,40+,41?,42+/m0/s1
• InChIKey: UXTZGIGQWKVULL-UZUONHCLSA-N
• XLogP: 10.12
• TPSA: 67.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 21
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.97
LogP ≤ 5	10.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(2S,4R,5R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[(dioctylamino)methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol?

The IUPAC name of [4-[(2S,4R,5R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[(dioctylamino)methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol (CID 6687106) is [4-[(2S,4R,5R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[(dioctylamino)methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol.

What is the SMILES notation for [4-[(2S,4R,5R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[(dioctylamino)methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol?

The canonical SMILES for [4-[(2S,4R,5R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[(dioctylamino)methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol is CCCCCCCCN(CCCCCCCC)C[C@H]1O[C@@H](c2ccc(-c3ccccc3CN)cc2)OC(c2ccc(CO)cc2)[C@H]1C.

What is the InChIKey of [4-[(2S,4R,5R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[(dioctylamino)methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol?

The InChIKey is UXTZGIGQWKVULL-UZUONHCLSA-N. The full InChI is InChI=1S/C42H62N2O3/c1-4-6-8-10-12-16-28-44(29-17-13-11-9-7-5-2)31-40-33(3)41(36-22-20-34(32-45)21-23-36)47-42(46-40)37-26-24-35(25-27-37)39-19-15-14-18-38(39)30-43/h14-15,18-27,33,40-42,45H,4-13,16-17,28-32,43H2,1-3H3/t33-,40+,41?,42+/m0/s1.

What are the key properties of [4-[(2S,4R,5R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[(dioctylamino)methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol?

[4-[(2S,4R,5R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[(dioctylamino)methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol has a molecular weight of 642.97 g/mol, XLogP of 10.12, 21 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S,4R,5R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[(dioctylamino)methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol is sourced from PubChem (CID 6687106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).